6-fluoro-2-N-(11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine

C27H26FN7O — CID 164514687

IUPAC6-fluoro-2-N-(11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4ccc5c(c4)C4CCC5N4C)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C27H26FN7O/c1-13-18(11-31-26-25(13)30-7-8-36-26)17-10-20-19(24(29)23(17)28)12-32-27(34-20)33-14-3-4-15-16(9-14)22-6-5-21(15)35(22)2/h3-4,9-12,21-22,30H,5-8,29H2,1-2H3,(H,32,33,34)
InChIKeyODVQYFWKZNHYAO-UHFFFAOYSA-N
MW483.55 g/mol
LogP5.09
Rot. Bonds3

About 6-fluoro-2-N-(11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine

6-fluoro-2-N-(11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (PubChem CID 164514687) has the molecular formula C27H26FN7O and a molecular weight of 483.55 g/mol. Its IUPAC name is 6-fluoro-2-N-(11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine.

Molecular Properties

Compound Name6-fluoro-2-N-(11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
PubChem CID164514687
Molecular FormulaC27H26FN7O
Molecular Weight483.55 g/mol
Exact Mass483.22
IUPAC Name6-fluoro-2-N-(11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine
SMILESCc1c(-c2cc3nc(Nc4ccc5c(c4)C4CCC5N4C)ncc3c(N)c2F)cnc2c1NCCO2
InChIInChI=1S/C27H26FN7O/c1-13-18(11-31-26-25(13)30-7-8-36-26)17-10-20-19(24(29)23(17)28)12-32-27(34-20)33-14-3-4-15-16(9-14)22-6-5-21(15)35(22)2/h3-4,9-12,21-22,30H,5-8,29H2,1-2H3,(H,32,33,34)
InChIKeyODVQYFWKZNHYAO-UHFFFAOYSA-N
XLogP5.09
TPSA101.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 6-fluoro-2-N-(11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-N-(11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The IUPAC name of 6-fluoro-2-N-(11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine (CID 164514687) is 6-fluoro-2-N-(11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine.
What is the SMILES notation for 6-fluoro-2-N-(11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The canonical SMILES for 6-fluoro-2-N-(11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine is Cc1c(-c2cc3nc(Nc4ccc5c(c4)C4CCC5N4C)ncc3c(N)c2F)cnc2c1NCCO2.
What is the InChIKey of 6-fluoro-2-N-(11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
The InChIKey is ODVQYFWKZNHYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O/c1-13-18(11-31-26-25(13)30-7-8-36-26)17-10-20-19(24(29)23(17)28)12-32-27(34-20)33-14-3-4-15-16(9-14)22-6-5-21(15)35(22)2/h3-4,9-12,21-22,30H,5-8,29H2,1-2H3,(H,32,33,34).
What are the key properties of 6-fluoro-2-N-(11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine?
6-fluoro-2-N-(11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine has a molecular weight of 483.55 g/mol, XLogP of 5.09, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-N-(11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazoline-2,5-diamine is sourced from PubChem (CID 164514687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).